[3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium

C37H39IrN3OSi-2 — CID 164796904

About [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium

[3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium (PubChem CID 164796904) has the molecular formula C37H39IrN3OSi-2 and a molecular weight of 762.04 g/mol. Its IUPAC name is [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium
• PubChem CID: 164796904
• Molecular Formula: C37H39IrN3OSi-2
• Molecular Weight: 762.04 g/mol
• Exact Mass: 762.25
• IUPAC Name: [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium
• SMILES: Cc1ccnc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ncc(C(C)(C)C)cc23)c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir]
• InChI: InChI=1S/C24H27N2OSi.C13H12N.Ir/c1-15-10-11-25-19(12-15)17-8-9-20(28(5,6)7)21-18-13-16(24(2,3)4)14-26-23(18)27-22(17)21;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h9-14H,1-7H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: KKPNQHLWWHQMGR-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.04
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium?

The IUPAC name of [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium (CID 164796904) is [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium.

What is the SMILES notation for [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium?

The canonical SMILES for [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium is Cc1ccnc(-c2[c-]cc([Si](C)(C)C)c3c2oc2ncc(C(C)(C)C)cc23)c1.Cc1cnc(-c2[c-]cccc2)cc1C.[Ir].

What is the InChIKey of [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium?

The InChIKey is KKPNQHLWWHQMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2OSi.C13H12N.Ir/c1-15-10-11-25-19(12-15)17-8-9-20(28(5,6)7)21-18-13-16(24(2,3)4)14-26-23(18)27-22(17)21;1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;/h9-14H,1-7H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium?

[3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium has a molecular weight of 762.04 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-tert-butyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-5-yl]-trimethylsilane;4,5-dimethyl-2-phenylpyridine;iridium is sourced from PubChem (CID 164796904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).